. Author manuscript; available in PMC: 2012 Nov 21.

Published in final edited form as: Inorg Chem. 2011 Oct 18;50(22):11777–11786. doi: 10.1021/ic2018727

Table 1.

DFT derived vibrational modes and potential energy distribution.

		energy (cm⁻¹)		potential energy distribution (%)

mode	k	¹⁶O₂	¹⁸O₂	ν_O—O	ν_Fe—O	ν_Cu—O	δ_Fe—O—O	δ_Cu—O—O	δ_N—Fe—O
υ88	0.80	383	379	0	6	7	6	0	8
υ103	0.43	460	452	0	−2	18	−1	0	0
υ109	0.75	487	477	−1	−8	35	0	0	0
υ129	1.84	589	562	0	26	4	−11	−2	−1
υ131	1.79	594		0	20	3	−10	−1	−2
υ166	4.07	839	795	37	−2	0	0	0	0
υ167	4.17	840		36	−2	0	0	0	0